WRJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| O | C8 | sing | 1.36Å | 1.37Å | |
| O | C9 | sing | 1.43Å | 1.44Å | |
| C8 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C1 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.43Å | |
| C1 | C2 | doub | 1.36Å | 1.35Å | |
| C1 | C | sing | 1.46Å | 1.49Å | |
| O1 | C | doub | 1.22Å | 1.24Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 119.5° | 119.9° |
| C7 | C6 | C5 | 120.4° | 120.6° |
| C7 | C6 | H3 | 119.8° | 119.7° |
| C6 | C7 | H4 | 120.3° | 120.0° |
| C7 | C8 | O | 116.9° | 121.3° |
| C7 | C8 | C3 | 121.0° | 119.7° |
| C8 | C7 | H4 | 120.3° | 120.1° |
| C6 | C5 | C4 | 120.3° | 120.4° |
| C6 | C5 | H2 | 119.8° | 119.8° |
| C5 | C6 | H3 | 119.8° | 119.7° |
| C8 | O | C9 | 119.3° | 117.3° |
| O | C8 | C3 | 122.1° | 119.0° |
| O | C9 | C1 | 114.2° | 110.5° |
| O | C9 | H7 | 108.3° | 109.5° |
| O | C9 | H8 | 108.3° | 108.9° |
| C8 | C3 | C4 | 118.2° | 120.0° |
| C8 | C3 | C2 | 117.7° | 118.5° |
| C5 | C4 | C3 | 120.5° | 119.5° |
| C5 | C4 | H1 | 119.7° | 120.3° |
| C4 | C5 | H2 | 119.8° | 119.8° |
| C9 | C1 | C2 | 119.0° | 119.7° |
| C9 | C1 | C | 116.0° | 120.2° |
| C1 | C9 | H7 | 108.2° | 109.3° |
| C1 | C9 | H8 | 108.2° | 109.3° |
| C4 | C3 | C2 | 123.6° | 121.5° |
| C3 | C4 | H1 | 119.8° | 120.2° |
| C3 | C2 | C1 | 121.5° | 117.9° |
| C3 | C2 | H9 | 119.2° | 121.0° |
| C2 | C1 | C | 124.8° | 120.1° |
| C1 | C2 | H9 | 119.2° | 121.1° |
| C1 | C | O1 | 120.4° | 120.0° |
| C1 | C | N | 118.1° | 120.0° |
| O1 | C | N | 121.5° | 120.0° |
| C | N | H5 | 120.0° | 120.0° |
| C | N | H6 | 120.0° | 120.0° |
| H5 | N | H6 | 120.0° | 120.0° |
| H7 | C9 | H8 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | O | 179.1° | 180.0° |
| C6 | C7 | C8 | C3 | 1.4° | 0.3° |
| C7 | C6 | C5 | C4 | 0.8° | 0.0° |
| C7 | C6 | C5 | H2 | 179.2° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | C8 | O | C3 | 179.6° | 179.8° |
| C7 | C8 | O | C9 | 170.3° | 146.0° |
| C7 | C8 | C3 | C4 | 2.5° | 0.5° |
| C7 | C8 | C3 | C2 | 170.2° | 179.9° |
| C8 | C7 | C6 | H3 | 179.7° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.2° |
| C6 | C5 | C4 | H1 | 179.6° | 180.0° |
| C5 | C6 | C7 | H4 | 179.7° | 180.0° |
| C8 | O | C9 | C1 | 26.3° | 48.4° |
| O | C8 | C3 | C4 | 177.9° | 179.7° |
| O | C8 | C3 | C2 | 9.4° | 0.1° |
| O | C8 | C7 | H4 | 1.0° | 0.0° |
| C8 | O | C9 | H7 | 146.9° | 72.1° |
| C8 | O | C9 | H8 | 94.4° | 168.5° |
| C9 | O | C8 | C3 | 10.1° | 33.7° |
| O | C9 | C1 | H7 | 120.7° | 120.6° |
| O | C9 | C1 | H8 | 120.7° | 119.8° |
| O | C9 | C1 | C2 | 24.4° | 31.8° |
| O | C9 | C1 | C | 150.4° | 148.5° |
| O | C9 | H7 | H8 | 117.9° | 119.2° |
| C8 | C3 | C4 | C5 | 2.0° | 0.5° |
| C8 | C3 | C4 | C2 | 172.3° | 179.6° |
| C8 | C3 | C2 | C1 | 11.1° | 16.1° |
| C8 | C3 | C4 | H1 | 178.0° | 179.7° |
| C3 | C8 | C7 | H4 | 178.6° | 179.8° |
| C8 | C3 | C2 | H9 | 168.9° | 163.7° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 170.2° | 180.0° |
| C4 | C5 | C6 | H3 | 179.2° | 180.0° |
| C9 | C1 | C2 | C3 | 6.3° | 1.2° |
| C9 | C1 | C2 | C | 174.4° | 179.7° |
| C9 | C1 | C | O1 | 3.3° | 179.8° |
| C9 | C1 | C | N | 174.9° | 0.3° |
| C1 | C9 | H7 | H8 | 117.8° | 119.6° |
| C9 | C1 | C2 | H9 | 173.7° | 179.0° |
| C4 | C3 | C2 | C1 | 176.6° | 164.3° |
| C3 | C4 | C5 | H2 | 179.6° | 179.8° |
| C4 | C3 | C2 | H9 | 3.4° | 15.9° |
| C3 | C2 | C1 | H9 | 180.0° | 179.8° |
| C3 | C2 | C1 | C | 168.1° | 179.1° |
| C2 | C3 | C4 | H1 | 9.7° | 0.1° |
| C2 | C1 | C | O1 | 177.9° | 0.0° |
| C2 | C1 | C | N | 0.4° | 180.0° |
| C2 | C1 | C9 | H7 | 145.1° | 88.8° |
| C2 | C1 | C9 | H8 | 96.3° | 151.6° |
| C1 | C | O1 | N | 178.2° | 179.9° |
| C1 | C | N | H5 | 178.2° | 180.0° |
| C1 | C | N | H6 | 1.8° | 0.0° |
| C | C1 | C9 | H7 | 29.7° | 90.9° |
| C | C1 | C9 | H8 | 88.8° | 28.7° |
| C | C1 | C2 | H9 | 11.9° | 0.7° |
| O1 | C | N | H5 | 0.0° | 0.0° |
| O1 | C | N | H6 | 180.0° | 179.9° |
| C | N | H5 | H6 | 180.0° | 180.0° |
| H1 | C4 | C5 | H2 | 0.4° | 0.0° |
| H2 | C5 | C6 | H3 | 0.8° | 0.0° |
| H3 | C6 | C7 | H4 | 0.3° | 0.0° |
